Nagilactoside D
| Internal ID | 92aa1781-1e6a-43f5-964f-0546690ed1fc |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,8R,9S,12S,14R,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| SMILES (Canonical) | CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]([C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(C[C@H](C[C@@]4(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O |
| InChI | InChI=1S/C31H44O16/c1-10(2)24-16-12(5-15(33)46-24)30(3)6-11(7-31(4)26(30)25(19(16)36)47-29(31)41)43-28-23(40)21(38)18(35)14(45-28)9-42-27-22(39)20(37)17(34)13(8-32)44-27/h5,10-11,13-14,17-23,25-28,32,34-40H,6-9H2,1-4H3/t11-,13-,14-,17-,18-,19-,20+,21+,22-,23-,25-,26-,27-,28-,30-,31+/m1/s1 |
| InChI Key | HALTYQLQMCAMTK-PEBSPDOASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O16 |
| Molecular Weight | 672.70 g/mol |
| Exact Mass | 672.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | -3.00 |
| (1S,8R,9S,12S,14R,16R)-8-hydroxy-1,12-dimethyl-6-propan-2-yl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.62% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.42% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.23% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.03% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.04% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.54% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Nageia nagi |
| PubChem | 10439473 |
| LOTUS | LTS0174216 |
| wikiData | Q105024937 |